Summary

IMPPAT Phytochemical identifier: IMPHY009434

Phytochemical name: Umtatin

Synonymous chemical names:
umtatin

External chemical identifiers:
CID:12444597, ChEMBL:CHEMBL2087926

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Chemical structure information

SMILES:
OCc1cc(=O)c2c(o1)cc1c(c2O)CC(O1)C(=C)C

InChI:
InChI=1S/C15H14O5/c1-7(2)11-4-9-12(20-11)5-13-14(15(9)18)10(17)3-8(6-16)19-13/h3,5,11,16,18H,1,4,6H2,2H3

InChIKey:
MCXUZKYSWNSOMA-UHFFFAOYSA-N

DeepSMILES:
OCccc=O)cco6)cccc6O))CCO5)C=C)C

Functional groups:
C=C(C)C, CO, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc2cc3c(cc12)CCO3

Scaffold Graph/Node level:
OC1CCOC2CC3OCCC3CC12

Scaffold Graph level:
CC1CCCC2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 2.476

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Chemical structure download